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All results from a given calculation for CHNH2 (aminomethylene)

using model chemistry: CCSD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-31+G**
 hartrees
Energy at 0K-94.312604
Energy at 298.15K-94.315524
HF Energy-93.990578
Nuclear repulsion energy32.741063
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3687 3443 32.20      
2 A' 3534 3300 0.02      
3 A' 2996 2798 123.58      
4 A' 1755 1638 21.96      
5 A' 1451 1355 30.58      
6 A' 1435 1340 37.87      
7 A' 1098 1026 18.55      
8 A" 1167 1090 11.62      
9 A" 814 760 194.11      

Unscaled Zero Point Vibrational Energy (zpe) 8968.6 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 8374.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD/6-31+G**
ABC
6.81813 1.12039 0.96227

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.063 0.794 0.000
N2 0.063 -0.528 0.000
H3 -1.005 1.081 0.000
H4 -0.756 -1.130 0.000
H5 0.943 -1.022 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.32201.10552.09092.0186
N21.32201.93111.01601.0099
H31.10551.93112.22522.8671
H42.09091.01602.22521.7024
H52.01861.00992.86711.7024

picture of aminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 126.337 C1 N2 H5 119.318
N2 C1 H3 105.056 H4 N2 H5 114.345
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability